sodium [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [2-carboxy-4-hydroxy-5-(pent-4-ynoylamino)-6-(1,2,3-trihydroxypropyl)oxan-2-yl] phosphate

C23H32N4NaO16P — CID 162625041

About sodium [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [2-carboxy-4-hydroxy-5-(pent-4-ynoylamino)-6-(1,2,3-trihydroxypropyl)oxan-2-yl] phosphate

sodium [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [2-carboxy-4-hydroxy-5-(pent-4-ynoylamino)-6-(1,2,3-trihydroxypropyl)oxan-2-yl] phosphate (PubChem CID 162625041) has the molecular formula C23H32N4NaO16P and a molecular weight of 674.48 g/mol. Its IUPAC name is sodium [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [2-carboxy-4-hydroxy-5-(pent-4-ynoylamino)-6-(1,2,3-trihydroxypropyl)oxan-2-yl] phosphate.

Molecular Properties

• Compound Name: sodium [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [2-carboxy-4-hydroxy-5-(pent-4-ynoylamino)-6-(1,2,3-trihydroxypropyl)oxan-2-yl] phosphate
• PubChem CID: 162625041
• Molecular Formula: C23H32N4NaO16P
• Molecular Weight: 674.48 g/mol
• Exact Mass: 674.14
• IUPAC Name: sodium [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [2-carboxy-4-hydroxy-5-(pent-4-ynoylamino)-6-(1,2,3-trihydroxypropyl)oxan-2-yl] phosphate
• SMILES: C#CCCC(=O)NC1C(O)CC(OP(=O)([O-])OCC2OC(n3ccc(N)nc3=O)C(O)C2O)(C(=O)O)OC1C(O)C(O)CO.[Na+]
• InChI: InChI=1S/C23H33N4O16P.Na/c1-2-3-4-14(31)26-15-10(29)7-23(21(35)36,42-19(15)16(32)11(30)8-28)43-44(38,39)40-9-12-17(33)18(34)20(41-12)27-6-5-13(24)25-22(27)37;/h1,5-6,10-12,15-20,28-30,32-34H,3-4,7-9H2,(H,26,31)(H,35,36)(H,38,39)(H2,24,25,37);/q;+1/p-1
• InChIKey: GUZCXXGCXHPWSF-UHFFFAOYSA-M
• XLogP: -8.51
• TPSA: 325.74 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	674.48
LogP ≤ 5	-8.51
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [2-carboxy-4-hydroxy-5-(pent-4-ynoylamino)-6-(1,2,3-trihydroxypropyl)oxan-2-yl] phosphate?

The IUPAC name of sodium [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [2-carboxy-4-hydroxy-5-(pent-4-ynoylamino)-6-(1,2,3-trihydroxypropyl)oxan-2-yl] phosphate (CID 162625041) is sodium [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [2-carboxy-4-hydroxy-5-(pent-4-ynoylamino)-6-(1,2,3-trihydroxypropyl)oxan-2-yl] phosphate.

What is the SMILES notation for sodium [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [2-carboxy-4-hydroxy-5-(pent-4-ynoylamino)-6-(1,2,3-trihydroxypropyl)oxan-2-yl] phosphate?

The canonical SMILES for sodium [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [2-carboxy-4-hydroxy-5-(pent-4-ynoylamino)-6-(1,2,3-trihydroxypropyl)oxan-2-yl] phosphate is C#CCCC(=O)NC1C(O)CC(OP(=O)([O-])OCC2OC(n3ccc(N)nc3=O)C(O)C2O)(C(=O)O)OC1C(O)C(O)CO.[Na+].

What is the InChIKey of sodium [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [2-carboxy-4-hydroxy-5-(pent-4-ynoylamino)-6-(1,2,3-trihydroxypropyl)oxan-2-yl] phosphate?

The InChIKey is GUZCXXGCXHPWSF-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H33N4O16P.Na/c1-2-3-4-14(31)26-15-10(29)7-23(21(35)36,42-19(15)16(32)11(30)8-28)43-44(38,39)40-9-12-17(33)18(34)20(41-12)27-6-5-13(24)25-22(27)37;/h1,5-6,10-12,15-20,28-30,32-34H,3-4,7-9H2,(H,26,31)(H,35,36)(H,38,39)(H2,24,25,37);/q;+1/p-1.

What are the key properties of sodium [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [2-carboxy-4-hydroxy-5-(pent-4-ynoylamino)-6-(1,2,3-trihydroxypropyl)oxan-2-yl] phosphate?

sodium [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [2-carboxy-4-hydroxy-5-(pent-4-ynoylamino)-6-(1,2,3-trihydroxypropyl)oxan-2-yl] phosphate has a molecular weight of 674.48 g/mol, XLogP of -8.51, 13 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for sodium [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [2-carboxy-4-hydroxy-5-(pent-4-ynoylamino)-6-(1,2,3-trihydroxypropyl)oxan-2-yl] phosphate is sourced from PubChem (CID 162625041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).